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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12151",
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"results": [
{
"id": "mp-756555",
"created_at": "2022-09-04T14:48:01.304964Z",
"structure_string": "Cr3 Co5 O16\n1.0\n2.880431 4.954675 0.000000\n-2.880431 4.954675 0.000000\n0.000000 0.000166 8.610896\nCr Co O\n3 5 16\ndirect\n0.672280 0.168452 0.797670 Cr\n0.168452 0.672280 0.797670 Cr\n0.838498 0.838498 0.299229 Cr\n0.329265 0.329265 0.512925 Co\n0.173067 0.173067 0.786666 Co\n0.664769 0.664769 0.018365 Co\n0.831433 0.339846 0.291958 Co\n0.339846 0.831433 0.291958 Co\n0.662248 0.167353 0.394713 O\n0.471468 0.471468 0.656289 O\n0.327659 0.327659 0.905484 O\n0.008799 0.008799 0.682609 O\n0.008652 0.008652 0.183774 O\n0.167353 0.662248 0.394713 O\n0.473380 0.044365 0.655360 O\n0.044365 0.473380 0.655360 O\n0.824891 0.824891 0.891253 O\n0.168290 0.168290 0.396755 O\n0.951960 0.521729 0.158538 O\n0.521729 0.951960 0.158538 O\n0.660457 0.660457 0.402030 O\n0.827937 0.340258 0.897713 O\n0.521117 0.521117 0.161233 O\n0.340258 0.827937 0.897713 O\n",
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"elements": [
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"density": 4.774184514890739,
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"volume": 245.78251749224967,
"volume_molar": 6.167237152856207,
"formula_full": "Cr3 Co5 O16",
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"formula_anonymous": "A3B5C16",
"energy": -176.21118087,
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"spacegroup": 8
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{
"id": "mp-1667345",
"created_at": "2022-09-04T14:48:01.807555Z",
"structure_string": "Na12 Co4 As4 C4 O28\n1.0\n0.047214 6.870570 5.281831\n0.037854 -6.868501 5.280627\n9.131234 0.006086 0.096379\nNa Co As C O\n12 4 4 4 28\ndirect\n0.508323 0.259182 0.079442 Na\n0.009834 0.758826 0.078742 Na\n0.492008 0.743098 0.919440 Na\n0.992308 0.241572 0.918702 Na\n0.128485 0.124226 0.258702 Na\n0.626045 0.622863 0.258186 Na\n0.373548 0.876253 0.257762 Na\n0.873060 0.376670 0.258010 Na\n0.627944 0.123781 0.741529 Na\n0.126337 0.621845 0.741608 Na\n0.873707 0.877648 0.741622 Na\n0.372127 0.376032 0.741655 Na\n0.264758 0.518829 0.346241 Co\n0.730495 0.483928 0.653408 Co\n0.766838 0.016885 0.341346 Co\n0.233598 0.980478 0.652626 Co\n0.477831 0.226969 0.417160 As\n0.976311 0.727314 0.416664 As\n0.523213 0.772817 0.583590 As\n0.021592 0.271649 0.583536 As\n0.736475 0.986512 0.059043 C\n0.235735 0.485949 0.059792 C\n0.265716 0.015444 0.940818 C\n0.765162 0.515473 0.941088 C\n0.273827 0.023197 0.082411 O\n0.774257 0.524215 0.082549 O\n0.723469 0.973448 0.918455 O\n0.222756 0.472795 0.919008 O\n0.848391 0.098859 0.116637 O\n0.346005 0.600018 0.117203 O\n0.155397 0.904685 0.879029 O\n0.653060 0.405999 0.880155 O\n0.638137 0.887719 0.147296 O\n0.138765 0.385126 0.147559 O\n0.366894 0.117543 0.857981 O\n0.867609 0.615372 0.857272 O\n0.314456 0.064416 0.445814 O\n0.814595 0.563583 0.445567 O\n0.685288 0.935364 0.554434 O\n0.184893 0.433994 0.554296 O\n0.451580 0.701460 0.416581 O\n0.950934 0.200821 0.416185 O\n0.547291 0.296627 0.585057 O\n0.046769 0.796291 0.584383 O\n0.420543 0.366368 0.308740 O\n0.917288 0.865271 0.307368 O\n0.615533 0.167279 0.307403 O\n0.114958 0.669733 0.306474 O\n0.383338 0.829399 0.693102 O\n0.882414 0.329457 0.692439 O\n0.580354 0.634130 0.693799 O\n0.079750 0.132590 0.692087 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Co",
"As",
"C",
"O"
],
"chemical_system": "As-C-Co-Na-O",
"density": 3.2767785171739168,
"density_atomic": 0.07849077686314077,
"volume": 662.4982205319359,
"volume_molar": 7.672418340947768,
"formula_full": "Na12 Co4 As4 C4 O28",
"formula_reduced": "Na3CoAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -338.95194114000003,
"energy_per_atom": -6.518306560384616,
"energy_above_hull": null,
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"energy_uncorrected": -313.16394114,
"band_gap": 2.8883,
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"is_magnetic": true,
"total_magnetization": 12.0000085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.701000Z",
"spacegroup": 1
},
{
"id": "mp-1197828",
"created_at": "2022-09-04T14:48:01.847320Z",
"structure_string": "Cs4 Mn2 H24 S4 O28\n1.0\n13.134248 0.000000 0.000000\n0.000000 6.478936 0.000000\n0.000000 2.759643 9.087856\nCs Mn H S O\n4 2 24 4 28\ndirect\n0.142637 0.646496 0.629769 Cs\n0.642637 0.353504 0.870231 Cs\n0.857363 0.353504 0.370231 Cs\n0.357363 0.646496 0.129769 Cs\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.396715 0.686475 0.715868 H\n0.896715 0.313525 0.784132 H\n0.603285 0.313525 0.284132 H\n0.103285 0.686475 0.215868 H\n0.367184 0.916907 0.741094 H\n0.867184 0.083093 0.758906 H\n0.632816 0.083093 0.258906 H\n0.132816 0.916907 0.241094 H\n0.400366 0.074623 0.224859 H\n0.900366 0.925377 0.275141 H\n0.599634 0.925377 0.775141 H\n0.099634 0.074623 0.724859 H\n0.314912 0.016138 0.348221 H\n0.814912 0.983862 0.151779 H\n0.685088 0.983862 0.651779 H\n0.185088 0.016138 0.848221 H\n0.562974 0.654071 0.410979 H\n0.062974 0.345929 0.089021 H\n0.437026 0.345929 0.589021 H\n0.937026 0.654071 0.910979 H\n0.644753 0.679549 0.526100 H\n0.144753 0.320451 0.973900 H\n0.355247 0.320451 0.473900 H\n0.855247 0.679549 0.026100 H\n0.353824 0.261024 0.897152 S\n0.853824 0.738976 0.602848 S\n0.646176 0.738976 0.102848 S\n0.146176 0.261024 0.397152 S\n0.264341 0.391610 0.917904 O\n0.764341 0.608390 0.582096 O\n0.735659 0.608390 0.082096 O\n0.235659 0.391610 0.417904 O\n0.417797 0.201273 0.032257 O\n0.917797 0.798727 0.467743 O\n0.582203 0.798727 0.967743 O\n0.082203 0.201273 0.532257 O\n0.415916 0.394920 0.770790 O\n0.915916 0.605080 0.729210 O\n0.584084 0.605080 0.229210 O\n0.084084 0.394920 0.270790 O\n0.316729 0.060915 0.862692 O\n0.816729 0.939085 0.637308 O\n0.683271 0.939085 0.137308 O\n0.183271 0.060915 0.362692 O\n0.384859 0.842506 0.666742 O\n0.884859 0.157494 0.833258 O\n0.615141 0.157494 0.333258 O\n0.115141 0.842506 0.166742 O\n0.387145 0.987344 0.327946 O\n0.887145 0.012656 0.172054 O\n0.612855 0.012656 0.672054 O\n0.112855 0.987344 0.827946 O\n0.570163 0.692537 0.503769 O\n0.070163 0.307463 0.996231 O\n0.429837 0.307463 0.496231 O\n0.929837 0.692537 0.003769 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mn-O-S",
"density": 2.6667140922445887,
"density_atomic": 0.08017174756128725,
"volume": 773.3397597776465,
"volume_molar": 7.511549820460602,
"formula_full": "Cs4 Mn2 H24 S4 O28",
"formula_reduced": "Cs2MnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -361.15616073,
"energy_per_atom": -5.825099366612903,
"energy_above_hull": null,
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"energy_uncorrected": -338.58416073,
"band_gap": 4.2046,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.939000Z",
"spacegroup": 14
},
{
"id": "mp-567082",
"created_at": "2022-09-04T14:48:02.253811Z",
"structure_string": "Ti8 As6\n1.0\n-3.845850 3.845850 3.845850\n3.845850 -3.845850 3.845850\n3.845850 3.845850 -3.845850\nTi As\n8 6\ndirect\n0.000000 0.148632 0.500000 Ti\n0.351368 0.351368 0.351368 Ti\n0.648632 0.500000 0.000000 Ti\n0.500000 0.000000 0.148632 Ti\n0.851368 0.851368 0.851368 Ti\n0.500000 0.000000 0.648632 Ti\n0.000000 0.648632 0.500000 Ti\n0.148632 0.500000 0.000000 Ti\n0.875000 0.250000 0.125000 As\n0.375000 0.625000 0.750000 As\n0.125000 0.875000 0.250000 As\n0.625000 0.750000 0.375000 As\n0.250000 0.125000 0.875000 As\n0.750000 0.375000 0.625000 As\n",
"nsites": 14,
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"elements": [
"Ti",
"As"
],
"chemical_system": "As-Ti",
"density": 6.075448979520785,
"density_atomic": 0.06153058159583147,
"volume": 227.5291348936065,
"volume_molar": 9.787231980930898,
"formula_full": "Ti8 As6",
"formula_reduced": "Ti4As3",
"formula_anonymous": "A3B4",
"energy": -103.64367084,
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"updated_at": "2021-11-28T01:38:23.993000Z",
"spacegroup": 220
},
{
"id": "mp-698170",
"created_at": "2022-09-04T14:48:01.250045Z",
"structure_string": "Ca4 B10 H4 Cl2 O20\n1.0\n5.708428 3.180353 0.000000\n-5.708428 3.180353 0.000000\n0.000000 0.012944 11.534558\nCa B H Cl O\n4 10 4 2 20\ndirect\n0.748288 0.250972 0.500482 Ca\n0.250972 0.748288 0.000482 Ca\n0.371502 0.312822 0.226097 Ca\n0.312822 0.371502 0.726097 Ca\n0.450443 0.841510 0.239434 B\n0.841510 0.450443 0.739434 B\n0.855073 0.910835 0.228281 B\n0.910835 0.855073 0.728280 B\n0.014115 0.626875 0.274810 B\n0.626875 0.014115 0.774810 B\n0.778836 0.237550 0.163940 B\n0.237550 0.778836 0.663940 B\n0.284008 0.798253 0.439872 B\n0.798253 0.284008 0.939872 B\n0.754750 0.804219 0.464694 H\n0.804219 0.754750 0.964694 H\n0.026536 0.015866 0.459794 H\n0.015866 0.026536 0.959794 H\n0.409212 0.392259 0.475709 Cl\n0.392259 0.409212 0.975709 Cl\n0.612915 0.743003 0.233247 O\n0.743003 0.612915 0.733247 O\n0.524797 0.037851 0.154269 O\n0.037851 0.524797 0.654269 O\n0.461610 0.934831 0.358635 O\n0.934831 0.461610 0.858635 O\n0.214851 0.639477 0.210484 O\n0.639477 0.214851 0.710484 O\n0.937485 0.148955 0.204949 O\n0.148955 0.937485 0.704949 O\n0.869936 0.357397 0.050920 O\n0.357397 0.869936 0.550920 O\n0.785116 0.413296 0.247119 O\n0.413296 0.785116 0.747119 O\n0.030084 0.862562 0.252593 O\n0.862562 0.030084 0.752593 O\n0.055431 0.621945 0.405060 O\n0.621945 0.055431 0.905060 O\n0.867872 0.968022 0.490901 O\n0.968022 0.867872 0.990901 O\n",
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"elements": [
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"formula_full": "Ca4 B10 H4 Cl2 O20",
"formula_reduced": "Ca2B5H2ClO10",
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"updated_at": "2021-11-28T01:38:31.337000Z",
"spacegroup": 9
},
{
"id": "mp-8271",
"created_at": "2022-09-04T14:48:01.256400Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.402014 -3.621089 0.000000\n6.402014 3.621089 0.000000\n4.353864 0.000000 5.928063\nBa Ca B O\n2 1 6 12\ndirect\n0.794226 0.794226 0.794226 Ba\n0.205774 0.205774 0.205774 Ba\n0.000000 0.000000 0.000000 Ca\n0.630642 0.366341 0.754648 B\n0.633659 0.245352 0.369358 B\n0.369358 0.633659 0.245352 B\n0.245352 0.369358 0.633659 B\n0.366341 0.754648 0.630642 B\n0.754648 0.630642 0.366341 B\n0.459439 0.204273 0.580094 O\n0.204273 0.580094 0.459439 O\n0.580094 0.459439 0.204273 O\n0.419906 0.540561 0.795727 O\n0.836737 0.087026 0.335471 O\n0.795727 0.419906 0.540561 O\n0.540561 0.795727 0.419906 O\n0.087026 0.335471 0.836737 O\n0.335471 0.836737 0.087026 O\n0.912974 0.664529 0.163263 O\n0.664529 0.163263 0.912974 O\n0.163263 0.912974 0.664529 O\n",
"nsites": 21,
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"elements": [
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"density": 3.4533110851073223,
"density_atomic": 0.07640480470385448,
"volume": 274.85182484787623,
"volume_molar": 7.881887511317983,
"formula_full": "Ba2 Ca1 B6 O12",
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"formula_anonymous": "AB2C6D12",
"energy": -170.68871531,
"energy_per_atom": -8.128034062380951,
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"updated_at": "2021-11-28T01:38:28.498000Z",
"spacegroup": 148
},
{
"id": "mp-777010",
"created_at": "2022-09-04T14:48:02.011759Z",
"structure_string": "Li4 Ti3 V3 Co2 O16\n1.0\n5.895993 0.000000 0.000000\n-2.922396 5.153037 0.000000\n-0.011090 -0.017917 9.782183\nLi Ti V Co O\n4 3 3 2 16\ndirect\n0.334151 0.667026 0.107477 Li\n0.999129 0.005181 0.003051 Li\n0.996812 0.993482 0.501439 Li\n0.667812 0.334228 0.606370 Li\n0.181505 0.340346 0.786204 Ti\n0.171929 0.829394 0.778515 Ti\n0.341421 0.179360 0.282117 Ti\n0.667746 0.834607 0.790013 V\n0.841567 0.660715 0.286417 V\n0.826493 0.160915 0.287410 V\n0.330853 0.668440 0.509196 Co\n0.665956 0.333011 0.004637 Co\n0.143658 0.312305 0.392095 O\n0.033883 0.523007 0.671628 O\n0.329345 0.669202 0.896094 O\n0.001629 0.002240 0.685721 O\n0.000838 0.997381 0.186294 O\n0.164425 0.842442 0.394416 O\n0.476281 0.512346 0.667881 O\n0.490559 0.964995 0.673770 O\n0.316935 0.159812 0.894808 O\n0.682456 0.827810 0.390108 O\n0.529772 0.034804 0.174268 O\n0.505887 0.471788 0.167945 O\n0.662291 0.330723 0.396953 O\n0.843048 0.164369 0.893966 O\n0.963475 0.492874 0.171236 O\n0.830146 0.686904 0.892132 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti-V",
"density": 3.9001141430872384,
"density_atomic": 0.09421108992928436,
"volume": 297.20492588523325,
"volume_molar": 6.392178208022294,
"formula_full": "Li4 Ti3 V3 Co2 O16",
"formula_reduced": "Li4Ti3V3(CoO8)2",
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"energy": -224.92534114,
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"updated_at": "2021-11-28T01:38:21.060000Z",
"spacegroup": 1
},
{
"id": "mp-1208923",
"created_at": "2022-09-04T14:48:02.039563Z",
"structure_string": "Sr4 Tl8 Hg8\n1.0\n10.946892 0.000000 0.000000\n0.000000 10.946892 0.000000\n0.000000 0.000000 5.031293\nSr Tl Hg\n4 8 8\ndirect\n0.353507 0.353507 0.000000 Sr\n0.646493 0.646493 0.000000 Sr\n0.853507 0.146493 0.500000 Sr\n0.146493 0.853507 0.500000 Sr\n0.643314 0.028084 0.000000 Tl\n0.356686 0.971916 0.000000 Tl\n0.528084 0.856686 0.500000 Tl\n0.143314 0.471916 0.500000 Tl\n0.471916 0.143314 0.500000 Tl\n0.856686 0.528084 0.500000 Tl\n0.028084 0.643314 0.000000 Tl\n0.971916 0.356686 0.000000 Tl\n0.688950 0.311050 0.000000 Hg\n0.311050 0.688950 0.000000 Hg\n0.811050 0.811050 0.500000 Hg\n0.188950 0.188950 0.500000 Hg\n0.094313 0.094313 0.000000 Hg\n0.905687 0.905687 0.000000 Hg\n0.594313 0.405687 0.500000 Hg\n0.405687 0.594313 0.500000 Hg\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Hg-Sr-Tl",
"density": 9.88813747642543,
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